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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:59:24 UTC

Update Date

2021-09-14 14:59:42 UTC

HMDB ID

HMDB0060787

Secondary Accession Numbers

HMDB60787

Metabolite Identification

Common Name

6-Methoxy-2-naphthylacetic acid

Description

6-Methoxy-2-naphthylacetic acid belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. Nabumetone is a non-steroidal anti-inflammatory drug (NSAID), the only 1-naphthaleneacetic acid derivative. 6-Methoxy-2-naphthylacetic acid is a very strong basic compound (based on its pKa). 6-Methoxy-2-naphthylacetic acid is a metabolite of nabumetone. Nabumetone has been developed by Beecham. It is available under numerous brand names, such as Relafen, Relifex and Gambaran.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 07041311592D          

 52 58  0  0  0  0            999 V2000
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6059   -3.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9932   -3.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0825   -2.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814   -3.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5197   -3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4698   -1.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5560   -2.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6816   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946    1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3442   -3.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943   -1.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2444   -0.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4064    1.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6318    0.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 18  1  1  0  0  0  0
 19  7  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 20 13  1  0  0  0  0
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 39 27  1  6  0  0  0
 40 24  1  0  0  0  0
 41 27  2  0  0  0  0
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 43 34  1  0  0  0  0
 44 35  2  0  0  0  0
 45 36  1  0  0  0  0
 46 37  2  0  0  0  0
 47 38  1  0  0  0  0
 39 48  1  1  0  0  0
 49  2  1  0  0  0  0
 49 25  1  0  0  0  0
 50 17  1  0  0  0  0
 50 28  1  0  0  0  0
 51 18  1  0  0  0  0
 51 29  1  0  0  0  0
 26 52  1  1  0  0  0
 52 29  1  0  0  0  0
M  END

HMDB0060787
     RDKit          3D
6-Methoxy-2-naphthylacetic acid
 89 95  0  0  0  0  0  0  0  0999 V2000
   -8.3987    4.3113    0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0559    3.9015    0.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 07041311592D          

 52 58  0  0  0  0            999 V2000
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3442   -3.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7315   -2.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5819    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2444   -0.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4064    1.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4200   -0.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  2  0  0  0  0
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 26 52  1  1  0  0  0
 52 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060787

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3C[C@](O)(C[C@H](OC4CC(N)C(O)C(C)O4)C3=C1O)C(=O)COC(=O)CC1=CC=CC3=CC=CC=C13)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H37NO12/c1-18-34(43)24(40)14-29(51-18)52-26-16-39(48,27(41)17-50-28(42)13-20-9-5-8-19-7-3-4-10-21(19)20)15-23-31(26)38(47)33-32(36(23)45)35(44)22-11-6-12-25(49-2)30(22)37(33)46/h3-12,18,24,26,29,34,43,45,47-48H,13-17,40H2,1-2H3/t18?,24?,26-,29?,34?,39-/m0/s1

> <INCHI_KEY>
GYCQOHQXGJAWAC-XFZKEZEPSA-N

> <FORMULA>
C39H37NO12

> <MOLECULAR_WEIGHT>
711.7106

> <EXACT_MASS>
711.231575653

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
73.90148951294591

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S,4S)-4-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]-2-oxoethyl 2-(naphthalen-1-yl)acetate

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
4.181369973587998

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.021019372244474

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.530896501181932

> <JCHEM_PKA_STRONGEST_BASIC>
8.935695828642777

> <JCHEM_POLAR_SURFACE_AREA>
212.13999999999996

> <JCHEM_REFRACTIVITY>
184.91730000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S,4S)-4-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl 2-(naphthalen-1-yl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060787
     RDKit          3D
6-Methoxy-2-naphthylacetic acid
 89 95  0  0  0  0  0  0  0  0999 V2000
   -8.3987    4.3113    0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0559    3.9015    0.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318    4.8114    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2824    6.1713    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795    7.1021    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9980    6.6218    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7151    5.2800    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7351    4.3407    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4567    2.9119    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4047    2.0957    0.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837    2.4255    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367    1.0481   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229    0.2365    0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5714    0.5910   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316    1.5387   -0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    2.8468   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943    3.8537   -0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794    3.3452   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    4.7612    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236    5.5921   -0.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851    0.9684   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642   -0.0582   -1.7258 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7001    0.7007   -2.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445   -0.7764   -1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8323   -0.6315   -2.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3831   -1.6894   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293   -2.3241   -0.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325   -1.6425   -0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842   -0.3876   -0.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1261   -2.3760   -1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785   -1.4649   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8787   -1.1963   -2.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9662   -0.3502   -2.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4912    0.2586   -1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9067    0.0026   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4257    0.6137    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8582    0.3733    2.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776   -0.4689    2.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2544   -1.0774    1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8197   -0.8407   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443   -0.9635   -1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357   -0.8222   -0.3645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0615   -1.6924   -0.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -2.5855    1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695   -2.4709    2.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7417   -3.6025    2.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167   -4.6833    3.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1524   -4.0946    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186   -5.3728    0.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164   -4.1162   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9842   -5.3735   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702   -3.8364    0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5108    4.7783    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6900    5.0307   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0788    3.4310    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3131    6.5169    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5050    8.1543    0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912    7.3409    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422   -0.7222   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    3.6168   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    1.7427   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    0.5019    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.1372   -2.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   -2.4980   -0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606   -1.1054    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508   -3.1727   -0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0294   -2.8973   -2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4878   -1.6625   -3.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4298   -0.1491   -3.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3431    0.9209   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2806    1.2718    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2953    0.8723    3.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3779   -0.6117    3.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4063   -1.7380    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -0.6661   -2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -2.0011   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515   -0.9523    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -2.4474    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981   -1.5066    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427   -2.4709    3.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753   -3.1886    2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -4.7157    3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266   -5.5877    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333   -3.3814    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5341   -5.3505    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -3.2707   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -6.1033   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0082   -5.8074   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7873   -5.1145   -2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 15 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 22 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
  8  3  1  0
 18 11  1  0
 40 31  1  0
 52 44  1  0
 19  7  1  0
 40 35  1  0
 42 14  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  5 57  1  0
  6 58  1  0
 13 59  1  0
 17 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 26 64  1  0
 26 65  1  0
 30 66  1  0
 30 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
 39 74  1  0
 41 75  1  0
 41 76  1  0
 42 77  1  1
 44 78  1  0
 45 79  1  0
 45 80  1  0
 46 81  1  0
 47 82  1  0
 47 83  1  0
 48 84  1  0
 49 85  1  0
 50 86  1  0
 51 87  1  0
 51 88  1  0
 51 89  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0      14.671  13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.064  -7.295   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.787  -5.935   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.354  -4.791   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.525  -7.349   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.170  -6.097   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.077  -3.431   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.971  -4.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.339  -2.017   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.430   1.954   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.671  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.709  -6.043   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.616  -3.377   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.432  -4.683   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.153   3.314   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.523  -0.711   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      17.338   8.470   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0      15.692   3.368   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      11.984  -0.765   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      17.338  11.550   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      14.876   4.566   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      14.246   0.648   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      13.337  10.780   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   49                                                            
CONECT    3    4    7                                                       
CONECT    4    3   10                                                       
CONECT    5    8    9                                                       
CONECT    6   11   12                                                       
CONECT    7    3   19                                                       
CONECT    8    5   19                                                       
CONECT    9    5   20                                                       
CONECT   10    4   21                                                       
CONECT   11    6   22                                                       
CONECT   12    6   25                                                       
CONECT   13   20   28                                                       
CONECT   14   24   29                                                       
CONECT   15   23   39                                                       
CONECT   16   26   39                                                       
CONECT   17   27   50                                                       
CONECT   18    1   34   51                                                  
CONECT   19    7    8   21                                                  
CONECT   20    9   13   21                                                  
CONECT   21   10   19   20                                                  
CONECT   22   11   30   35                                                  
CONECT   23   15   31   36                                                  
CONECT   24   14   34   40                                                  
CONECT   25   12   30   49                                                  
CONECT   26   16   31   52                                                  
CONECT   27   17   39   41                                                  
CONECT   28   13   42   50                                                  
CONECT   29   14   51   52                                                  
CONECT   30   22   25   37                                                  
CONECT   31   23   26   38                                                  
CONECT   32   33   35   36                                                  
CONECT   33   32   37   38                                                  
CONECT   34   18   24   43                                                  
CONECT   35   22   32   44                                                  
CONECT   36   23   32   45                                                  
CONECT   37   30   33   46                                                  
CONECT   38   31   33   47                                                  
CONECT   39   15   16   27   48                                             
CONECT   40   24                                                            
CONECT   41   27                                                            
CONECT   42   28                                                            
CONECT   43   34                                                            
CONECT   44   35                                                            
CONECT   45   36                                                            
CONECT   46   37                                                            
CONECT   47   38                                                            
CONECT   48   39                                                            
CONECT   49    2   25                                                       
CONECT   50   17   28                                                       
CONECT   51   18   29                                                       
CONECT   52   26   29                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

COMPND    HMDB0060787
HETATM    1  C1  UNL     1      -8.399   4.311   0.788  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.056   3.901   0.602  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.032   4.811   0.511  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.282   6.171   0.601  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.279   7.102   0.514  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.998   6.622   0.331  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.715   5.280   0.238  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.735   4.341   0.327  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.457   2.912   0.227  1.00  0.00           C  
HETATM   10  O2  UNL     1      -5.405   2.096   0.313  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.084   2.425   0.028  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.837   1.048  -0.070  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.923   0.236   0.029  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.571   0.591  -0.258  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.532   1.539  -0.353  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.780   2.847  -0.257  1.00  0.00           C  
HETATM   17  O4  UNL     1       0.194   3.854  -0.337  1.00  0.00           O  
HETATM   18  C14 UNL     1      -2.079   3.345  -0.060  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.364   4.761   0.040  1.00  0.00           C  
HETATM   20  O5  UNL     1      -1.424   5.592  -0.043  1.00  0.00           O  
HETATM   21  C16 UNL     1       0.785   0.968  -0.611  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.764  -0.058  -1.726  1.00  0.00           C  
HETATM   23  O6  UNL     1       0.700   0.701  -2.916  1.00  0.00           O  
HETATM   24  C18 UNL     1       2.044  -0.776  -1.725  1.00  0.00           C  
HETATM   25  O7  UNL     1       2.832  -0.631  -2.630  1.00  0.00           O  
HETATM   26  C19 UNL     1       2.383  -1.689  -0.614  1.00  0.00           C  
HETATM   27  O8  UNL     1       3.629  -2.324  -0.791  1.00  0.00           O  
HETATM   28  C20 UNL     1       4.833  -1.642  -0.901  1.00  0.00           C  
HETATM   29  O9  UNL     1       4.784  -0.388  -0.835  1.00  0.00           O  
HETATM   30  C21 UNL     1       6.126  -2.376  -1.089  1.00  0.00           C  
HETATM   31  C22 UNL     1       7.278  -1.465  -1.168  1.00  0.00           C  
HETATM   32  C23 UNL     1       7.879  -1.196  -2.384  1.00  0.00           C  
HETATM   33  C24 UNL     1       8.966  -0.350  -2.503  1.00  0.00           C  
HETATM   34  C25 UNL     1       9.491   0.259  -1.398  1.00  0.00           C  
HETATM   35  C26 UNL     1       8.907   0.003  -0.183  1.00  0.00           C  
HETATM   36  C27 UNL     1       9.426   0.614   0.960  1.00  0.00           C  
HETATM   37  C28 UNL     1       8.858   0.373   2.185  1.00  0.00           C  
HETATM   38  C29 UNL     1       7.778  -0.469   2.293  1.00  0.00           C  
HETATM   39  C30 UNL     1       7.254  -1.077   1.185  1.00  0.00           C  
HETATM   40  C31 UNL     1       7.820  -0.841  -0.051  1.00  0.00           C  
HETATM   41  C32 UNL     1      -0.444  -0.964  -1.707  1.00  0.00           C  
HETATM   42  C33 UNL     1      -1.136  -0.822  -0.364  1.00  0.00           C  
HETATM   43  O10 UNL     1      -2.061  -1.692  -0.023  1.00  0.00           O  
HETATM   44  C34 UNL     1      -1.743  -2.586   1.005  1.00  0.00           C  
HETATM   45  C35 UNL     1      -2.770  -2.471   2.068  1.00  0.00           C  
HETATM   46  C36 UNL     1      -3.742  -3.603   2.127  1.00  0.00           C  
HETATM   47  N1  UNL     1      -3.317  -4.683   3.009  1.00  0.00           N  
HETATM   48  C37 UNL     1      -4.152  -4.095   0.790  1.00  0.00           C  
HETATM   49  O11 UNL     1      -4.719  -5.373   0.839  1.00  0.00           O  
HETATM   50  C38 UNL     1      -3.016  -4.116  -0.166  1.00  0.00           C  
HETATM   51  C39 UNL     1      -2.984  -5.374  -1.022  1.00  0.00           C  
HETATM   52  O12 UNL     1      -1.770  -3.836   0.371  1.00  0.00           O  
HETATM   53  H1  UNL     1      -8.511   4.778   1.768  1.00  0.00           H  
HETATM   54  H2  UNL     1      -8.690   5.031  -0.028  1.00  0.00           H  
HETATM   55  H3  UNL     1      -9.079   3.431   0.698  1.00  0.00           H  
HETATM   56  H4  UNL     1      -7.313   6.517   0.746  1.00  0.00           H  
HETATM   57  H5  UNL     1      -5.505   8.154   0.588  1.00  0.00           H  
HETATM   58  H6  UNL     1      -3.191   7.341   0.260  1.00  0.00           H  
HETATM   59  H7  UNL     1      -4.042  -0.722  -0.024  1.00  0.00           H  
HETATM   60  H8  UNL     1       1.146   3.617  -0.469  1.00  0.00           H  
HETATM   61  H9  UNL     1       1.520   1.743  -0.872  1.00  0.00           H  
HETATM   62  H10 UNL     1       1.144   0.502   0.327  1.00  0.00           H  
HETATM   63  H11 UNL     1      -0.191   1.137  -2.988  1.00  0.00           H  
HETATM   64  H12 UNL     1       1.626  -2.498  -0.465  1.00  0.00           H  
HETATM   65  H13 UNL     1       2.361  -1.105   0.349  1.00  0.00           H  
HETATM   66  H14 UNL     1       6.251  -3.173  -0.329  1.00  0.00           H  
HETATM   67  H15 UNL     1       6.029  -2.897  -2.063  1.00  0.00           H  
HETATM   68  H16 UNL     1       7.488  -1.662  -3.278  1.00  0.00           H  
HETATM   69  H17 UNL     1       9.430  -0.149  -3.475  1.00  0.00           H  
HETATM   70  H18 UNL     1      10.343   0.921  -1.495  1.00  0.00           H  
HETATM   71  H19 UNL     1      10.281   1.272   0.826  1.00  0.00           H  
HETATM   72  H20 UNL     1       9.295   0.872   3.060  1.00  0.00           H  
HETATM   73  H21 UNL     1       7.378  -0.612   3.303  1.00  0.00           H  
HETATM   74  H22 UNL     1       6.406  -1.738   1.271  1.00  0.00           H  
HETATM   75  H23 UNL     1      -1.142  -0.666  -2.485  1.00  0.00           H  
HETATM   76  H24 UNL     1      -0.062  -2.001  -1.770  1.00  0.00           H  
HETATM   77  H25 UNL     1      -0.252  -0.952   0.366  1.00  0.00           H  
HETATM   78  H26 UNL     1      -0.736  -2.447   1.399  1.00  0.00           H  
HETATM   79  H27 UNL     1      -3.298  -1.507   2.042  1.00  0.00           H  
HETATM   80  H28 UNL     1      -2.243  -2.471   3.065  1.00  0.00           H  
HETATM   81  H29 UNL     1      -4.675  -3.189   2.616  1.00  0.00           H  
HETATM   82  H30 UNL     1      -2.281  -4.716   3.105  1.00  0.00           H  
HETATM   83  H31 UNL     1      -3.727  -5.588   2.672  1.00  0.00           H  
HETATM   84  H32 UNL     1      -4.933  -3.381   0.393  1.00  0.00           H  
HETATM   85  H33 UNL     1      -5.534  -5.351   0.285  1.00  0.00           H  
HETATM   86  H34 UNL     1      -3.184  -3.271  -0.901  1.00  0.00           H  
HETATM   87  H35 UNL     1      -2.239  -6.103  -0.642  1.00  0.00           H  
HETATM   88  H36 UNL     1      -4.008  -5.807  -0.980  1.00  0.00           H  
HETATM   89  H37 UNL     1      -2.787  -5.115  -2.072  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   56
CONECT    5    6    6   57
CONECT    6    7   58
CONECT    7    8    8   19
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   18
CONECT   12   13   14
CONECT   13   59
CONECT   14   15   15   42
CONECT   15   16   21
CONECT   16   17   18   18
CONECT   17   60
CONECT   18   19
CONECT   19   20   20
CONECT   21   22   61   62
CONECT   22   23   24   41
CONECT   23   63
CONECT   24   25   25   26
CONECT   26   27   64   65
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   66   67
CONECT   31   32   32   40
CONECT   32   33   68
CONECT   33   34   34   69
CONECT   34   35   70
CONECT   35   36   36   40
CONECT   36   37   71
CONECT   37   38   38   72
CONECT   38   39   73
CONECT   39   40   40   74
CONECT   41   42   75   76
CONECT   42   43   77
CONECT   43   44
CONECT   44   45   52   78
CONECT   45   46   79   80
CONECT   46   47   48   81
CONECT   47   82   83
CONECT   48   49   50   84
CONECT   49   85
CONECT   50   51   52   86
CONECT   51   87   88   89
END

HMDB0060787
     RDKit          3D
6-Methoxy-2-naphthylacetic acid
 89 95  0  0  0  0  0  0  0  0999 V2000
   -8.3987    4.3113    0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0559    3.9015    0.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318    4.8114    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2824    6.1713    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795    7.1021    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9980    6.6218    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7151    5.2800    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7351    4.3407    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4567    2.9119    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4047    2.0957    0.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837    2.4255    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367    1.0481   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229    0.2365    0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5714    0.5910   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316    1.5387   -0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    2.8468   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943    3.8537   -0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794    3.3452   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    4.7612    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236    5.5921   -0.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851    0.9684   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642   -0.0582   -1.7258 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7001    0.7007   -2.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445   -0.7764   -1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8323   -0.6315   -2.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3831   -1.6894   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293   -2.3241   -0.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325   -1.6425   -0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842   -0.3876   -0.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1261   -2.3760   -1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785   -1.4649   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8787   -1.1963   -2.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9662   -0.3502   -2.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4912    0.2586   -1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9067    0.0026   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4257    0.6137    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8582    0.3733    2.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776   -0.4689    2.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2544   -1.0774    1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8197   -0.8407   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443   -0.9635   -1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357   -0.8222   -0.3645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0615   -1.6924   -0.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -2.5855    1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695   -2.4709    2.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7417   -3.6025    2.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167   -4.6833    3.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1524   -4.0946    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186   -5.3728    0.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164   -4.1162   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9842   -5.3735   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702   -3.8364    0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5108    4.7783    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6900    5.0307   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0788    3.4310    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3131    6.5169    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5050    8.1543    0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912    7.3409    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422   -0.7222   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    3.6168   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    1.7427   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    0.5019    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.1372   -2.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   -2.4980   -0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606   -1.1054    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508   -3.1727   -0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0294   -2.8973   -2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4878   -1.6625   -3.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4298   -0.1491   -3.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3431    0.9209   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2806    1.2718    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2953    0.8723    3.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3779   -0.6117    3.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4063   -1.7380    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -0.6661   -2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -2.0011   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515   -0.9523    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -2.4474    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981   -1.5066    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427   -2.4709    3.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753   -3.1886    2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -4.7157    3.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266   -5.5877    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333   -3.3814    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5341   -5.3505    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -3.2707   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -6.1033   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0082   -5.8074   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7873   -5.1145   -2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Methoxy-2-naphthylacetate	Generator

Chemical Formula

C₃₉H₃₇NO₁₂

Average Molecular Weight

711.7106

Monoisotopic Molecular Weight

711.231575653

IUPAC Name

2-[(2S,4S)-4-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]-2-oxoethyl 2-(naphthalen-1-yl)acetate

Traditional Name

2-[(2S,4S)-4-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl 2-(naphthalen-1-yl)acetate

CAS Registry Number

Not Available

SMILES

COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3C[C@](O)(C[C@H](OC4CC(N)C(O)C(C)O4)C3=C1O)C(=O)COC(=O)CC1=CC=CC3=CC=CC=C13)C2=O

InChI Identifier

InChI=1S/C39H37NO12/c1-18-34(43)24(40)14-29(51-18)52-26-16-39(48,27(41)17-50-28(42)13-20-9-5-8-19-7-3-4-10-21(19)20)15-23-31(26)38(47)33-32(36(23)45)35(44)22-11-6-12-25(49-2)30(22)37(33)46/h3-12,18,24,26,29,34,43,45,47-48H,13-17,40H2,1-2H3/t18?,24?,26-,29?,34?,39-/m0/s1

InChI Key

GYCQOHQXGJAWAC-XFZKEZEPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Dihydroxybenzoic acid
Isobenzofuranone
Phthalide
Isocoumaran
Medium-chain fatty acid
Branched fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Unsaturated fatty acid
Fatty acid
Vinylogous acid
Lactone
Carboxylic acid ester
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0245521)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Biological role

Genotoxin (HMDB: HMDB0245521)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	2.95	ALOGPS
logP	4.18	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.53	ChemAxon
pKa (Strongest Basic)	8.94	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	212.14 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	184.92 m³·mol⁻¹	ChemAxon
Polarizability	73.9 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	286.762	30932474
DeepCCS	[M+Na]+	260.623	30932474
AllCCS	[M+H]+	255.1	32859911
AllCCS	[M+H-H2O]+	254.6	32859911
AllCCS	[M+NH4]+	255.5	32859911
AllCCS	[M+Na]+	255.6	32859911
AllCCS	[M-H]-	242.9	32859911
AllCCS	[M+Na-2H]-	246.3	32859911
AllCCS	[M+HCOO]-	250.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.02 minutes	32390414
Predicted by Siyang on May 30, 2022	13.8069 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.05 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3131.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	167.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	230.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	103.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	654.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	650.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	269.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1020.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	603.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1742.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	406.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	473.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	182.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	208.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	12.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Methoxy-2-naphthylacetic acid	COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3C[C@](O)(C[C@H](OC4CC(N)C(O)C(C)O4)C3=C1O)C(=O)COC(=O)CC1=CC=CC3=CC=CC=C13)C2=O	6197.6	Standard polar	33892256
6-Methoxy-2-naphthylacetic acid	COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3C[C@](O)(C[C@H](OC4CC(N)C(O)C(C)O4)C3=C1O)C(=O)COC(=O)CC1=CC=CC3=CC=CC=C13)C2=O	4809.1	Standard non polar	33892256
6-Methoxy-2-naphthylacetic acid	COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3C[C@](O)(C[C@H](OC4CC(N)C(O)C(C)O4)C3=C1O)C(=O)COC(=O)CC1=CC=CC3=CC=CC=C13)C2=O	5986.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxy-2-naphthylacetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-4900200000-9d7949be4a71ca079fb4	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxy-2-naphthylacetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxy-2-naphthylacetic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxy-2-naphthylacetic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxy-2-naphthylacetic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxy-2-naphthylacetic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxy-2-naphthylacetic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxy-2-naphthylacetic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxy-2-naphthylacetic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxy-2-naphthylacetic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxy-2-naphthylacetic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxy-2-naphthylacetic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxy-2-naphthylacetic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxy-2-naphthylacetic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxy-2-naphthylacetic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxy-2-naphthylacetic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxy-2-naphthylacetic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxy-2-naphthylacetic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxy-2-naphthylacetic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxy-2-naphthylacetic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxy-2-naphthylacetic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxy-2-naphthylacetic acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxy-2-naphthylacetic acid GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxy-2-naphthylacetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Methoxy-2-naphthylacetic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxy-2-naphthylacetic acid 10V, Positive-QTOF	splash10-02u3-0602194300-a1d03a1222aa72394718	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxy-2-naphthylacetic acid 20V, Positive-QTOF	splash10-015a-0904171000-43793ae7cbc3a354be20	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxy-2-naphthylacetic acid 40V, Positive-QTOF	splash10-00mo-3906011000-f70870016b3535f63bc6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxy-2-naphthylacetic acid 10V, Negative-QTOF	splash10-029i-0900031200-30f6ee120a88e645fe01	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxy-2-naphthylacetic acid 20V, Negative-QTOF	splash10-00kr-0901010000-1590cf5fe3d4bac188db	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxy-2-naphthylacetic acid 40V, Negative-QTOF	splash10-00kr-0901000000-de625c9bcbff1ac9e825	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxy-2-naphthylacetic acid 10V, Positive-QTOF	splash10-02aj-0900033100-9a42e4377cb68b6f6337	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxy-2-naphthylacetic acid 20V, Positive-QTOF	splash10-03ym-1900063200-1e20477ed1e1d549ffd7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxy-2-naphthylacetic acid 40V, Positive-QTOF	splash10-03fu-1900000000-dce81c7dfff1a9d11feb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxy-2-naphthylacetic acid 10V, Negative-QTOF	splash10-03di-0000090100-1c2619a73cf3a50f569d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxy-2-naphthylacetic acid 20V, Negative-QTOF	splash10-00l5-0609070000-b6af2125ccfe382dc86c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methoxy-2-naphthylacetic acid 40V, Negative-QTOF	splash10-052g-0702090300-0ecf18782194f5e7733a	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24195890

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 6-Methoxy-2-naphthylacetic acid (HMDB0060787)

MOL for HMDB0060787 (6-Methoxy-2-naphthylacetic acid)

3D MOL for HMDB0060787 (6-Methoxy-2-naphthylacetic acid)

3D SDF for HMDB0060787 (6-Methoxy-2-naphthylacetic acid)

3D-SDF for HMDB0060787 (6-Methoxy-2-naphthylacetic acid)

PDB for HMDB0060787 (6-Methoxy-2-naphthylacetic acid)

3D PDB for HMDB0060787 (6-Methoxy-2-naphthylacetic acid)

SMILES for HMDB0060787 (6-Methoxy-2-naphthylacetic acid)

INCHI for HMDB0060787 (6-Methoxy-2-naphthylacetic acid)

Structure for HMDB0060787 (6-Methoxy-2-naphthylacetic acid)

3D Structure for HMDB0060787 (6-Methoxy-2-naphthylacetic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra